N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide

C25H26ClN9OS — CID 168886160

About N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide

N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide (PubChem CID 168886160) has the molecular formula C25H26ClN9OS and a molecular weight of 536.07 g/mol. Its IUPAC name is N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide
• PubChem CID: 168886160
• Molecular Formula: C25H26ClN9OS
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide
• SMILES: [H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1ccccc1CN)n2C1CCCC(NC(=O)c2ncc(Cl)s2)C1
• InChI: InChI=1S/C25H26ClN9OS/c26-21-12-31-25(37-21)24(36)33-15-5-3-6-16(8-15)35-20-9-18(22(29)32-13-28)30-11-19(20)34-23(35)17-7-2-1-4-14(17)10-27/h1-2,4,7,9,11-13,15-16H,3,5-6,8,10,27H2,(H,33,36)(H3,28,29,32)
• InChIKey: XGGYKABOOKMVDY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 160.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide (CID 168886160) is N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide is [H]/N=C/N=C(\N)c1cc2c(cn1)nc(-c1ccccc1CN)n2C1CCCC(NC(=O)c2ncc(Cl)s2)C1.

What is the InChIKey of N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

The InChIKey is XGGYKABOOKMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9OS/c26-21-12-31-25(37-21)24(36)33-15-5-3-6-16(8-15)35-20-9-18(22(29)32-13-28)30-11-19(20)34-23(35)17-7-2-1-4-14(17)10-27/h1-2,4,7,9,11-13,15-16H,3,5-6,8,10,27H2,(H,33,36)(H3,28,29,32).

What are the key properties of N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide?

N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide has a molecular weight of 536.07 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(aminomethyl)phenyl]-6-(N'-methanimidoylcarbamimidoyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-5-chloro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168886160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).